1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C19H18F3N5O2S — CID 20818764

IUPAC1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C19H18F3N5O2S/c20-19(21,22)30-13-6-3-5-12(11-13)25-18(29)24-10-4-9-23-16-14-7-1-2-8-15(14)17(28)27-26-16/h1-3,5-8,11H,4,9-10H2,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyWUQHGNOPDGNZBH-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.16
Rot. Bonds7

About 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 20818764) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID20818764
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C19H18F3N5O2S/c20-19(21,22)30-13-6-3-5-12(11-13)25-18(29)24-10-4-9-23-16-14-7-1-2-8-15(14)17(28)27-26-16/h1-3,5-8,11H,4,9-10H2,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyWUQHGNOPDGNZBH-UHFFFAOYSA-N
XLogP4.16
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 20818762
1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 159801663
1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20818736
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
CID 3799100
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
CID 162514673
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea
CID 20818984
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 20818764) is 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(NCCCNc1n[nH]c(=O)c2ccccc12)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is WUQHGNOPDGNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c20-19(21,22)30-13-6-3-5-12(11-13)25-18(29)24-10-4-9-23-16-14-7-1-2-8-15(14)17(28)27-26-16/h1-3,5-8,11H,4,9-10H2,(H,23,26)(H,27,28)(H2,24,25,29).
What are the key properties of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 437.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 20818764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).